GENERAL INFO

Title: 000102711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -694.061643863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6534 -4.2184 0.1357 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1491 -101.9043 -90.4688 -2.3750 -9.4226 0.2872

JOB |

Energies

Energy Value Units
SCF Done: -694.061651034 Eh
Zero-point correction 0.297385 Eh
Thermal correction to Energy 0.314109 Eh
Thermal correction to Enthalpy 0.315053 Eh
Thermal correction to Gibbs Free Energy 0.251960 Eh
Sum of electronic and zero-point Energies -693.764266 Eh
Sum of electronic and thermal Energies -693.747542 Eh
Sum of electronic and thermal Enthalpies -693.746598 Eh
Sum of electronic and thermal Free Energies -693.809691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6901 -4.2095 0.2109 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3946 -102.3543 -90.2956 -2.5951 -9.2666 0.7045

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